(3S)-1-phenyl-3-prop-2-enyl-3,4-dihydro-2,1-benzothiazine

C17H17NS — CID 91057103

IUPAC(3S)-1-phenyl-3-prop-2-enyl-3,4-dihydro-2,1-benzothiazine
SMILESC=CC[C@H]1Cc2ccccc2N(c2ccccc2)S1
InChIInChI=1S/C17H17NS/c1-2-8-16-13-14-9-6-7-12-17(14)18(19-16)15-10-4-3-5-11-15/h2-7,9-12,16H,1,8,13H2/t16-/m0/s1
InChIKeySOTLYPANFSBMBI-INIZCTEOSA-N
MW267.40 g/mol
LogP4.97
Rot. Bonds3

About (3S)-1-phenyl-3-prop-2-enyl-3,4-dihydro-2,1-benzothiazine

(3S)-1-phenyl-3-prop-2-enyl-3,4-dihydro-2,1-benzothiazine (PubChem CID 91057103) has the molecular formula C17H17NS and a molecular weight of 267.40 g/mol. Its IUPAC name is (3S)-1-phenyl-3-prop-2-enyl-3,4-dihydro-2,1-benzothiazine.

Molecular Properties

Compound Name(3S)-1-phenyl-3-prop-2-enyl-3,4-dihydro-2,1-benzothiazine
PubChem CID91057103
Molecular FormulaC17H17NS
Molecular Weight267.40 g/mol
Exact Mass267.11
IUPAC Name(3S)-1-phenyl-3-prop-2-enyl-3,4-dihydro-2,1-benzothiazine
SMILESC=CC[C@H]1Cc2ccccc2N(c2ccccc2)S1
InChIInChI=1S/C17H17NS/c1-2-8-16-13-14-9-6-7-12-17(14)18(19-16)15-10-4-3-5-11-15/h2-7,9-12,16H,1,8,13H2/t16-/m0/s1
InChIKeySOTLYPANFSBMBI-INIZCTEOSA-N
XLogP4.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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(2S)-2-prop-2-enyl-1,2,3,4-tetrahydronaphthalene
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CID 15963515
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(2R)-2-prop-2-enyl-2,3-dihydro-1H-indole
CID 1380957
1-(2-methyl-2,3-dihydroindol-1-yl)ethanol;3-prop-2-enoxyprop-1-ene
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3-(benzenesulfonyl)-3-prop-2-enyl-10,10a-dihydro-1H-[1,4]thiazino[4,3-a]indol-4-one
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Frequently Asked Questions

What is the IUPAC name of (3S)-1-phenyl-3-prop-2-enyl-3,4-dihydro-2,1-benzothiazine?
The IUPAC name of (3S)-1-phenyl-3-prop-2-enyl-3,4-dihydro-2,1-benzothiazine (CID 91057103) is (3S)-1-phenyl-3-prop-2-enyl-3,4-dihydro-2,1-benzothiazine.
What is the SMILES notation for (3S)-1-phenyl-3-prop-2-enyl-3,4-dihydro-2,1-benzothiazine?
The canonical SMILES for (3S)-1-phenyl-3-prop-2-enyl-3,4-dihydro-2,1-benzothiazine is C=CC[C@H]1Cc2ccccc2N(c2ccccc2)S1.
What is the InChIKey of (3S)-1-phenyl-3-prop-2-enyl-3,4-dihydro-2,1-benzothiazine?
The InChIKey is SOTLYPANFSBMBI-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17NS/c1-2-8-16-13-14-9-6-7-12-17(14)18(19-16)15-10-4-3-5-11-15/h2-7,9-12,16H,1,8,13H2/t16-/m0/s1.
What are the key properties of (3S)-1-phenyl-3-prop-2-enyl-3,4-dihydro-2,1-benzothiazine?
(3S)-1-phenyl-3-prop-2-enyl-3,4-dihydro-2,1-benzothiazine has a molecular weight of 267.40 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-phenyl-3-prop-2-enyl-3,4-dihydro-2,1-benzothiazine is sourced from PubChem (CID 91057103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).